ethyl (1R,2R,4S)-2-ethyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate

C19H25N3O3 — CID 146044852

IUPACethyl (1R,2R,4S)-2-ethyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@]1(CC)C[C@@H]2CC[C@H]1N2Cc1ccc(-c2ccn[nH]2)o1
InChIInChI=1S/C19H25N3O3/c1-3-19(18(23)24-4-2)11-13-5-8-17(19)22(13)12-14-6-7-16(25-14)15-9-10-20-21-15/h6-7,9-10,13,17H,3-5,8,11-12H2,1-2H3,(H,20,21)/t13-,17+,19+/m0/s1
InChIKeyQYNGJCXJUSXAQF-BOFPYLFWSA-N
MW343.43 g/mol
LogP3.37
Rot. Bonds6

About ethyl (1R,2R,4S)-2-ethyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate

ethyl (1R,2R,4S)-2-ethyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 146044852) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is ethyl (1R,2R,4S)-2-ethyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,4S)-2-ethyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID146044852
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Nameethyl (1R,2R,4S)-2-ethyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@]1(CC)C[C@@H]2CC[C@H]1N2Cc1ccc(-c2ccn[nH]2)o1
InChIInChI=1S/C19H25N3O3/c1-3-19(18(23)24-4-2)11-13-5-8-17(19)22(13)12-14-6-7-16(25-14)15-9-10-20-21-15/h6-7,9-10,13,17H,3-5,8,11-12H2,1-2H3,(H,20,21)/t13-,17+,19+/m0/s1
InChIKeyQYNGJCXJUSXAQF-BOFPYLFWSA-N
XLogP3.37
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,4S)-2-ethyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1R,2R,4S)-2-ethyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 146044852) is ethyl (1R,2R,4S)-2-ethyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1R,2R,4S)-2-ethyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1R,2R,4S)-2-ethyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@]1(CC)C[C@@H]2CC[C@H]1N2Cc1ccc(-c2ccn[nH]2)o1.
What is the InChIKey of ethyl (1R,2R,4S)-2-ethyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is QYNGJCXJUSXAQF-BOFPYLFWSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-3-19(18(23)24-4-2)11-13-5-8-17(19)22(13)12-14-6-7-16(25-14)15-9-10-20-21-15/h6-7,9-10,13,17H,3-5,8,11-12H2,1-2H3,(H,20,21)/t13-,17+,19+/m0/s1.
What are the key properties of ethyl (1R,2R,4S)-2-ethyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1R,2R,4S)-2-ethyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 343.43 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,4S)-2-ethyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 146044852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).